N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 859350
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CC(C)C)ncn[nH]1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1ncn[nH]1)CC(C)C
• InChI: InChI=1S/C21H31N5O2/c1-16(2)12-26(21(27)20-22-15-23-24-20)13-17-8-10-25(11-9-17)14-18-6-4-5-7-19(18)28-3/h4-7,15-17H,8-14H2,1-3H3,(H,22,23,24)
• InChIKey: KJMZSZCOWRKWEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-2H-1,2,4-triazole-3-carboxamide
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)piperidin-4-yl]methyl}-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.16257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0492903
• LogD (pH = 7.4): 0.7585211
• Log P: 0.7119697
• 摩尔折射率: 112.3576 cm^3
• 极化性: 42.266518 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.97
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 8